1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C42H40N6O5 — CID 121453536

IUPAC1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)NCc2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C42H40N6O5/c1-25-16-28-6-4-5-7-31(28)24-48(25)41(51)37-19-32-23-47(42(52)53-34-17-30-12-14-43-39(30)44-22-34)15-13-29(32)18-36(37)38-20-35(26(2)46(38)3)40(50)45-21-27-8-10-33(49)11-9-27/h4-12,14,17-20,22,25,49H,13,15-16,21,23-24H2,1-3H3,(H,43,44)(H,45,50)/t25-/m1/s1
InChIKeyPNTLWNBLXNOBOI-RUZDIDTESA-N
MW708.82 g/mol
LogP6.66
Rot. Bonds6

About 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453536) has the molecular formula C42H40N6O5 and a molecular weight of 708.82 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453536
Molecular FormulaC42H40N6O5
Molecular Weight708.82 g/mol
Exact Mass708.31
IUPAC Name1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)NCc2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C
InChIInChI=1S/C42H40N6O5/c1-25-16-28-6-4-5-7-31(28)24-48(25)41(51)37-19-32-23-47(42(52)53-34-17-30-12-14-43-39(30)44-22-34)15-13-29(32)18-36(37)38-20-35(26(2)46(38)3)40(50)45-21-27-8-10-33(49)11-9-27/h4-12,14,17-20,22,25,49H,13,15-16,21,23-24H2,1-3H3,(H,43,44)(H,45,50)/t25-/m1/s1
InChIKeyPNTLWNBLXNOBOI-RUZDIDTESA-N
XLogP6.66
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

US9108983, Example 54
CID 112500269
US9108983, Example 209
CID 112500306
US9809574, Example 633
CID 121453238
US9809574, Example 636
CID 121453243
US9809574, Example 143
CID 121453246
US9809574, Example 158
CID 121453389
US9809574, Example 575
CID 121453432
US9809574, Example 64
CID 121453502
US9809574, Example 634
CID 121453698
US9809574, Example 579
CID 121453904
3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71536100
9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71536101

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453536) is 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)NCc2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2cnc4[nH]ccc4c2)CC3)n1C.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PNTLWNBLXNOBOI-RUZDIDTESA-N. The full InChI is InChI=1S/C42H40N6O5/c1-25-16-28-6-4-5-7-31(28)24-48(25)41(51)37-19-32-23-47(42(52)53-34-17-30-12-14-43-39(30)44-22-34)15-13-29(32)18-36(37)38-20-35(26(2)46(38)3)40(50)45-21-27-8-10-33(49)11-9-27/h4-12,14,17-20,22,25,49H,13,15-16,21,23-24H2,1-3H3,(H,43,44)(H,45,50)/t25-/m1/s1.
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 708.82 g/mol, XLogP of 6.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).